Activity Coefficient Model: NIST-COSMO-SAC Prediction Method

Details of NIST-COSMO-SAC are described in the following paper:

E. Paulechka, V. Diky, A. Kazakov, K. Kroenlein, M. Frenkel. Reparameterization of COSMO-SAC for Phase Equilibrium Properties Based on Critically Evaluated Data. J. Chem. Eng. Data 2015, 60, 3554-3561 ( https://doi.org/10.1021/acs.jced.5b00483 ).

Required sigma profiles were calculated at NIST at the B3LYP/6-311G(d,p) theory level using the generalized York and Karplus conductor-like screening model ( https://doi.org/10.1021/jp992097l ).